CID 3079128

124473-22-9

Structural Information

Molecular Formula
C24H30N3O2S2
SMILES
CCSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C4C(=C3)C(C(=O)C4(C)C)(C)C
InChI
InChI=1S/C24H30N3O2S2/c1-8-30-31-13-19-14(2)20(29-7)9-10-27(19)22-25-17-11-15-16(12-18(17)26-22)24(5,6)21(28)23(15,3)4/h9-12H,8,13H2,1-7H3,(H,25,26)/q+1
InChIKey
LSRRPHLKJDPFRX-UHFFFAOYSA-N
Compound name
2-[2-[(ethyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

456.17795 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18523 202.5
[M+Na]+ 479.16717 215.3
[M-H]- 455.17067 207.4
[M+NH4]+ 474.21177 218.4
[M+K]+ 495.14111 202.5
[M+H-H2O]+ 439.17521 199.9
[M+HCOO]- 501.17615 209.7
[M+CH3COO]- 515.19180 224.7
[M+Na-2H]- 477.15262 203.3
[M]+ 456.17740 212.3
[M]- 456.17850 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.